N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H16Cl2N4O2S — CID 46681034

About N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46681034) has the molecular formula C17H16Cl2N4O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 46681034
• Molecular Formula: C17H16Cl2N4O2S
• Molecular Weight: 411.31 g/mol
• Exact Mass: 410.04
• IUPAC Name: N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(NC(=O)CSc1nncn1Cc1ccco1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C17H16Cl2N4O2S/c1-11(14-5-4-12(18)7-15(14)19)21-16(24)9-26-17-22-20-10-23(17)8-13-3-2-6-25-13/h2-7,10-11H,8-9H2,1H3,(H,21,24)
• InChIKey: UYMSRYBVDJRHCG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.31
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46681034) is N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(NC(=O)CSc1nncn1Cc1ccco1)c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UYMSRYBVDJRHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S/c1-11(14-5-4-12(18)7-15(14)19)21-16(24)9-26-17-22-20-10-23(17)8-13-3-2-6-25-13/h2-7,10-11H,8-9H2,1H3,(H,21,24).

What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 411.31 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46681034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).